2-(6-methyl-5-propan-2-ylheptyl)guanidine

C12H27N3 — CID 20683746

IUPAC2-(6-methyl-5-propan-2-ylheptyl)guanidine
SMILESCC(C)C(CCCCN=C(N)N)C(C)C
InChIInChI=1S/C12H27N3/c1-9(2)11(10(3)4)7-5-6-8-15-12(13)14/h9-11H,5-8H2,1-4H3,(H4,13,14,15)
InChIKeyKDEPPOOCZCPANJ-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.36
Rot. Bonds7

About 2-(6-methyl-5-propan-2-ylheptyl)guanidine

2-(6-methyl-5-propan-2-ylheptyl)guanidine (PubChem CID 20683746) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2-(6-methyl-5-propan-2-ylheptyl)guanidine.

Molecular Properties

Compound Name2-(6-methyl-5-propan-2-ylheptyl)guanidine
PubChem CID20683746
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name2-(6-methyl-5-propan-2-ylheptyl)guanidine
SMILESCC(C)C(CCCCN=C(N)N)C(C)C
InChIInChI=1S/C12H27N3/c1-9(2)11(10(3)4)7-5-6-8-15-12(13)14/h9-11H,5-8H2,1-4H3,(H4,13,14,15)
InChIKeyKDEPPOOCZCPANJ-UHFFFAOYSA-N
XLogP2.36
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5-propan-2-ylheptyl)guanidine?
The IUPAC name of 2-(6-methyl-5-propan-2-ylheptyl)guanidine (CID 20683746) is 2-(6-methyl-5-propan-2-ylheptyl)guanidine.
What is the SMILES notation for 2-(6-methyl-5-propan-2-ylheptyl)guanidine?
The canonical SMILES for 2-(6-methyl-5-propan-2-ylheptyl)guanidine is CC(C)C(CCCCN=C(N)N)C(C)C.
What is the InChIKey of 2-(6-methyl-5-propan-2-ylheptyl)guanidine?
The InChIKey is KDEPPOOCZCPANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-9(2)11(10(3)4)7-5-6-8-15-12(13)14/h9-11H,5-8H2,1-4H3,(H4,13,14,15).
What are the key properties of 2-(6-methyl-5-propan-2-ylheptyl)guanidine?
2-(6-methyl-5-propan-2-ylheptyl)guanidine has a molecular weight of 213.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-5-propan-2-ylheptyl)guanidine is sourced from PubChem (CID 20683746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).